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CAS Number: 118292-40-3
SMILES : CCOC(=O)c1cnc(cc1)C#Cc2cc3c(cc2)SCCC3(C)C
CHEM :
MOL FOR: C21 H21 N1 O2 S1
MOL WT : 351.47
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.34E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.45E-007 (Modified Grain method)
Subcooled liquid VP: 3.57E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.76E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1085
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.94759 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-011 atm-m3/mole (2.19E-006 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.702E-008 atm-m3/mole (2.738E-003 Pa-m3/mole)
VP: 6.34E-009 mm Hg (source: MPBPVP)
WS: 0.109 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: -9.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.612
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4159
Biowin2 (Non-Linear Model) : 0.2203
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1364 (months )
Biowin4 (Primary Survey Model) : 3.3974 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1838
Biowin6 (MITI Non-Linear Model): 0.0278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2894
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.76E-005 Pa (3.57E-007 mm Hg)
Log Koa (Koawin est ): 14.612
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.063
Octanol/air (Koa) model: 100
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.695
Mackay model : 0.834
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.3179 E-12 cm3/molecule-sec
Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.713 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec
Half-Life = 2.653 Days (at 7E11 mol/cm3)
Half-Life = 63.667 Hrs
Fraction sorbed to airborne particulates (phi):
0.765 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.764E+005 L/kg (MCI method)
Log Koc: 5.246 (MCI method)
Koc : 1.292E+004 L/kg (Kow method)
Log Koc: 4.111 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.335 (BCF = 2164 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0707 days (HL = 0.8498 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.520 (BCF = 331.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.526 (BAF = 336.1)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 2.17E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.058E+007 hours (2.108E+006 days)
Half-Life from Model Lake : 5.518E+008 hours (2.299E+007 days)
Removal In Wastewater Treatment:
Total removal: 88.99 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.24 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00027 5 1000
Water 3.52 1.44e+003 1000
Soil 57.7 2.88e+003 1000
Sediment 38.8 1.3e+004 0
Persistence Time: 4.55e+003 hr